BioLiP

PDB

BioLiP

PDB CCD ID:

56M

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O5 S

InChI:

InChI=1S/C19H25N3O5S/c1-6-22(7-2)28(26,27)14-8-9-16(24)15(10-14)21-19(25)18-11(3)17(13(5)23)12(4)20-18/h8-10,20,24H,6-7H2,1-5H3,(H,21,25)

InChIKey:

NKUTZMBFZKWADP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(c(C(C)=O)c(n2)C)C)=O
OpenEye OEToolkits 1.9.2	CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c(c(c([nH]2)C)C(=O)C)C)O
CACTVS 3.385	CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1

Name:

4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL3786406

ZINC:

ZINC000013003420

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).